N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide

C31H35N3O4 — CID 144947421

About N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide

N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide (PubChem CID 144947421) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide
• PubChem CID: 144947421
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide
• SMILES: CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1O[C@H]1C[C@@]12CCC(=O)N2
• InChI: InChI=1S/C31H35N3O4/c1-21-25(9-6-10-27(21)23-7-4-3-5-8-23)20-37-26-12-11-24(19-32-15-16-33-22(2)35)28(17-26)38-29-18-31(29)14-13-30(36)34-31/h3-12,17,29,32H,13-16,18-20H2,1-2H3,(H,33,35)(H,34,36)/t29-,31-/m0/s1
• InChIKey: WIAOIWXEOKNANQ-SMCANUKXSA-N
• XLogP: 4.27
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide?

The IUPAC name of N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide (CID 144947421) is N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide?

The canonical SMILES for N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1O[C@H]1C[C@@]12CCC(=O)N2.

What is the InChIKey of N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide?

The InChIKey is WIAOIWXEOKNANQ-SMCANUKXSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-21-25(9-6-10-27(21)23-7-4-3-5-8-23)20-37-26-12-11-24(19-32-15-16-33-22(2)35)28(17-26)38-29-18-31(29)14-13-30(36)34-31/h3-12,17,29,32H,13-16,18-20H2,1-2H3,(H,33,35)(H,34,36)/t29-,31-/m0/s1.

What are the key properties of N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide?

N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide has a molecular weight of 513.64 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 144947421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).